National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2/aug-cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 16 7 allene propyne 10
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 55 51 1,2-Butadiene 1,3-Butadiene 4
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 43 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 8 -3 1,2-Butadiene 1-Butyne 11
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 11
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 45 49 Cyclobutene 1,3-Butadiene -4
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 33 49 Cyclobutene 1,3-Butadiene -16
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 69 82 1-Methylcyclopropene 1,2-Butadiene -13
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -43 -42 Methylenecyclopropane 1-Methylcyclopropene -1
C3H6O sketch of Oxetane sketch of Propanal 115 110 Oxetane Propanal 5
C3H6O sketch of Oxetane sketch of Propanal 116 110 Oxetane Propanal 6
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11